N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 458978
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: C(=O)(CCN1OCCC1)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCCO1)C
• InChI: InChI=1S/C21H32ClN3O2/c1-23(21(26)10-14-25-12-3-15-27-25)16-19-4-2-11-24(17-19)13-9-18-5-7-20(22)8-6-18/h5-8,19H,2-4,9-17H2,1H3
• InChIKey: LKKQAXLJNQELJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-3-(2-isoxazolidinyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0570673
• LogD (pH = 7.4): 0.48467237
• Log P: 2.1932175
• 摩尔折射率: 110.579 cm^3
• 极化性: 43.230404 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -1.96
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8